6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

C21H15ClF3N5O3S — CID 171903274

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cnn(CC(F)F)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H15ClF3N5O3S/c1-33-15-2-10(11(22)3-12(15)23)16-4-13-19(34-16)20(31)30(21(32)28-13)14-7-26-5-9-6-27-29(18(9)14)8-17(24)25/h2-7,13,17,19H,8H2,1H3,(H,28,32)
InChIKeyXLIKVHFQMKHOGI-UHFFFAOYSA-N
MW509.90 g/mol
LogP4.08
Rot. Bonds5

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903274) has the molecular formula C21H15ClF3N5O3S and a molecular weight of 509.90 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903274
Molecular FormulaC21H15ClF3N5O3S
Molecular Weight509.90 g/mol
Exact Mass509.05
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cnn(CC(F)F)c45)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C21H15ClF3N5O3S/c1-33-15-2-10(11(22)3-12(15)23)16-4-13-19(34-16)20(31)30(21(32)28-13)14-7-26-5-9-6-27-29(18(9)14)8-17(24)25/h2-7,13,17,19H,8H2,1H3,(H,28,32)
InChIKeyXLIKVHFQMKHOGI-UHFFFAOYSA-N
XLogP4.08
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903274) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5cnn(CC(F)F)c45)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XLIKVHFQMKHOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClF3N5O3S/c1-33-15-2-10(11(22)3-12(15)23)16-4-13-19(34-16)20(31)30(21(32)28-13)14-7-26-5-9-6-27-29(18(9)14)8-17(24)25/h2-7,13,17,19H,8H2,1H3,(H,28,32).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 509.90 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[1-(2,2-difluoroethyl)pyrazolo[4,3-c]pyridin-7-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).